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MMsINC code: MMs00862523

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C16H18N2O5S/c1-22-12-5-8-14(15(9-12)23-2)16(19)18-10-11-3-6-13(7-4-11)24(17,20)21/h3-9H,10H2,1-2H3,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0382 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -3.62628	SlogP: 1.5476	Reactive groups: 0

Topological Properties
Globularity: 0.0372971	Sterimol/B1: 2.0429	Sterimol/B2: 3.61593	Sterimol/B3: 3.61917
Sterimol/B4: 8.84972	Sterimol/L: 17.5262

Surface and Volume Properties
Accessible surface: 606.594	Positive charged surface: 395.917	Negative charged surface: 210.677	Volume: 309.25
Hydrophobic surface: 419.655	Hydrophilic surface: 186.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00862524
CHEMDIV-ZINC01088651